Information card for entry 4026990

Structure parameters

• Formula: C27 H28 N2 O2 Pd
• Calculated formula: C27 H28 N2 O2 Pd
• SMILES: [Pd]12(c3c(C4=[N]2[C@H](CN4c2ccccc2)C(C)C)c2ccccc2cc3)OC(=CC(=[O]1)C)C
• Title of publication: Palladacyclic Imidazoline-Naphthalene Complexes: Synthesis and Catalytic Performance in Pd(II)-Catalyzed Enantioselective Reactions of Allylic Trichloroacetimidates
• Authors of publication: Jeffrey S. Cannon; James H. Frederich; Larry E. Overman
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 1939 - 1951
• a: 13.4182 ± 0.0009 Å
• b: 5.8548 ± 0.0004 Å
• c: 15.0836 ± 0.001 Å
• α: 90°
• β: 103.983 ± 0.0007°
• γ: 90°
• Cell volume: 1149.87 ± 0.13 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0239
• Residual factor for significantly intense reflections: 0.0231
• Weighted residual factors for significantly intense reflections: 0.0606
• Weighted residual factors for all reflections included in the refinement: 0.0613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No